vignettes/annotate_single_peak_mass_dataset.Rmd
annotate_single_peak_mass_dataset.Rmd
library(massdataset)
library(tidyverse)
library(metid)
ms1_data =
readr::read_csv(file.path(
system.file("ms1_peak", package = "metid"),
"ms1.peak.table.csv"
))
ms1_data = data.frame(ms1_data, sample1 = 1, sample2 = 2)
expression_data = ms1_data %>%
dplyr::select(-c(name:rt))
variable_info =
ms1_data %>%
dplyr::select(name:rt) %>%
dplyr::rename(variable_id = name)
sample_info =
data.frame(
sample_id = colnames(expression_data),
injection.order = c(1, 2),
class = c("Subject", "Subject"),
group = c("Subject", "Subject")
)
rownames(expression_data) = variable_info$variable_id
object = create_mass_dataset(
expression_data = expression_data,
sample_info = sample_info,
variable_info = variable_info
)
object
#> --------------------
#> massdataset version: 0.99.7
#> --------------------
#> 1.expression_data:[ 100 x 2 data.frame]
#> 2.sample_info:[ 2 x 4 data.frame]
#> 3.variable_info:[ 100 x 3 data.frame]
#> 4.sample_info_note:[ 4 x 2 data.frame]
#> 5.variable_info_note:[ 3 x 2 data.frame]
#> 6.ms2_data:[ 0 variables x 0 MS2 spectra]
#> --------------------
#> Processing information (extract_process_info())
#> create_mass_dataset ----------
#> Package Function.used Time
#> 1 massdataset create_mass_dataset() 2022-02-19 17:25:03
mass_dataset
object
= "./example"
path dir.create(path)
<- system.file("ms2_data", package = "metid")
ms2_data file.copy(
from = file.path(ms2_data, "QC1_MSMS_NCE25.mgf"),
to = path,
overwrite = TRUE,
recursive = TRUE
)#> [1] TRUE
=
object ::mutate_ms2(
massdatasetobject = object,
column = "rp",
polarity = "positive",
ms1.ms2.match.mz.tol = 10,
ms1.ms2.match.rt.tol = 30
)#>
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object#>
[33m--------------------
#>
[39m
[32mmassdataset version: 0.99.7
#>
[39m
[33m--------------------
#>
[39m
[32m1.expression_data:
[39m[ 100 x 2 data.frame]
#>
[32m2.sample_info:
[39m[ 2 x 4 data.frame]
#>
[32m3.variable_info:
[39m[ 100 x 3 data.frame]
#>
[32m4.sample_info_note:
[39m[ 4 x 2 data.frame]
#>
[32m5.variable_info_note:
[39m[ 3 x 2 data.frame]
#>
[32m6.ms2_data:
[39m[ 25 variables x 24 MS2 spectra]
#>
[33m--------------------
#>
[39m
[32mProcessing information (extract_process_info())
#>
[39m
[32mcreate_mass_dataset ----------
#>
[39m Package Function.used Time
#> 1 massdataset create_mass_dataset() 2022-02-19 17:25:03
#>
[32mmutate_ms2 ----------
#>
[39m Package Function.used Time
#> 1 massdataset mutate_ms2() 2022-03-21 15:26:40
@ms2_data
object#> $...
#>
[33m--------------------
#>
[39m
[32mcolumn: rp
[39m
#>
[32mpolarity: positive
[39m
#>
[32mmz_tol: 10
[39m
#>
[32mrt_tol (second): 30
[39m
#>
[33m--------------------
#>
[39m
[32m25 variables:
#>
[39m
[32mpRPLC_603
[39m
[32mpRPLC_722
[39m
[32mpRPLC_778
[39m
[32mpRPLC_1046
[39m
[32mpRPLC_1112
[39m
[32m...
#>
[39m
[32m24 MS2 spectra.
#>
[39m
[32mmz162.112442157672rt37.9743312
[39m
[32mmz181.072050304971rt226.14144
[39m
[32mmz289.227264404297rt284.711172
[39m
[32mmz181.072050673093rt196.800648
[39m
[32mmz209.092155077047rt58.3735608
[39m
[32m...
#>
[39m
data("snyder_database_rplc0.0.3", package = "metid")
annotate_single_peak_mass_dataset(
object = object,
variable_index = 3,
based_on_rt = FALSE,
based_on_ms2 = FALSE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = FALSE
)#>
[33mNo MS2 data in object, so only use mz and/or RT for matching.
#>
[39m
[33mYou set rt.match.tol as NA, so RT will not be used for matching.
#>
[39m
|
| | 0%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
#> variable_id ms2_files_id ms2_spectrum_id Compound.name CAS.ID HMDB.ID
#> 1 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> 2 pRPLC_603 NA NA L-Carnitine 541-15-1 HMDB00062
#> KEGG.ID Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE SS
#> 1 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 NA NA NA NA
#> 2 C00318 RPLC_406 (M+H)+ 1.86625 0.9972176 NA NA NA NA
#> Total.score Database Level
#> 1 0.9999977 MS_0.0.2 3
#> 2 0.9972176 MS_0.0.2 3
annotate_single_peak_mass_dataset(
object = object,
variable_index = 3,
based_on_rt = TRUE,
based_on_ms2 = FALSE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = FALSE
)#>
[33mNo MS2 data in object, so only use mz and/or RT for matching.
#>
[39m
[33mYou set rt.match.tol < 10,000, so if the compounds have RT, RTs will be used for matching
#>
[39m
|
| | 0%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
#> variable_id ms2_files_id ms2_spectrum_id Compound.name CAS.ID HMDB.ID
#> 1 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> 2 pRPLC_603 NA NA L-Carnitine 541-15-1 HMDB00062
#> KEGG.ID Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE SS
#> 1 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 0.746 0.9996909 NA NA
#> 2 C00318 RPLC_406 (M+H)+ 1.86625 0.9972176 2.254 0.9971815 NA NA
#> Total.score Database Level
#> 1 0.9998443 MS_0.0.2 2
#> 2 0.9971995 MS_0.0.2 2
annotate_single_peak_mass_dataset(
object = object,
variable_index = 3,
based_on_rt = TRUE,
based_on_ms2 = TRUE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = FALSE
)#>
[33mMix_A_NCE25.mzXML;Mix_A_NCE25.mzXML;Mix_A_NCE50.mzXML;Mix_A_NCE50.mzXML;Mix_B_NCE25.mzXML;Mix_B_NCE25.mzXML;Mix_B_NCE50.mzXML;Mix_B_NCE50.mzXML;Mix_C_NCE25.mzXML;Mix_C_NCE25.mzXML;Mix_C_NCE50.mzXML;Mix_C_NCE50.mzXML;Mix_D_NCE25.mzXML;Mix_D_NCE25.mzXML;Mix_D_NCE50.mzXML;Mix_D_NCE50.mzXML;Mix_E_NCE25.mzXML;Mix_E_NCE25.mzXML;Mix_E_NCE50.mzXML;Mix_E_NCE50.mzXML;Mix_F_NCE25.mzXML;Mix_F_NCE25.mzXML;Mix_F_NCE50.mzXML;Mix_F_NCE50.mzXML;QC1_MSMS_NCE25.mgf file:
#>
[39m
[32m25 MS2 spectra.
#>
[39m
[33mUse all CE values.
#>
[39m
#>
[32mIdentifing metabolites with MS/MS database...
#>
[39m
|
| | 0%
|
|=== | 4%
|
|====== | 8%
|
|======== | 12%
|
|=========== | 16%
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|======================================================== | 80%
|
|=========================================================== | 84%
|
|============================================================== | 88%
|
|================================================================ | 92%
|
|=================================================================== | 96%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
#> variable_id
#> 1 pRPLC_603
#> ms2_files_id
#> 1 Mix_A_NCE25.mzXML;Mix_A_NCE25.mzXML;Mix_A_NCE50.mzXML;Mix_A_NCE50.mzXML;Mix_B_NCE25.mzXML;Mix_B_NCE25.mzXML;Mix_B_NCE50.mzXML;Mix_B_NCE50.mzXML;Mix_C_NCE25.mzXML;Mix_C_NCE25.mzXML;Mix_C_NCE50.mzXML;Mix_C_NCE50.mzXML;Mix_D_NCE25.mzXML;Mix_D_NCE25.mzXML;Mix_D_NCE50.mzXML;Mix_D_NCE50.mzXML;Mix_E_NCE25.mzXML;Mix_E_NCE25.mzXML;Mix_E_NCE50.mzXML;Mix_E_NCE50.mzXML;Mix_F_NCE25.mzXML;Mix_F_NCE25.mzXML;Mix_F_NCE50.mzXML;Mix_F_NCE50.mzXML;QC1_MSMS_NCE25.mgf
#> ms2_spectrum_id Compound.name CAS.ID HMDB.ID KEGG.ID
#> 1 mz162.112442157672rt37.9743312 L-Carnitine 541-15-1 HMDB00062 C00318
#> Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE
#> 1 RPLC_406 (M+H)+ 1.667894 0.997777 1.974331 0.9978368 NCE25
#> SS Total.score Database Level
#> 1 0.6048288 0.8013178 MS_0.0.2 1
@annotation_table
object#> data frame with 0 columns and 0 rows
=
object1 annotate_single_peak_mass_dataset(
object = object,
variable_index = 3,
based_on_rt = FALSE,
based_on_ms2 = FALSE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = TRUE
)#>
[33mNo MS2 data in object, so only use mz and/or RT for matching.
#>
[39m
[33mYou set rt.match.tol as NA, so RT will not be used for matching.
#>
[39m
|
| | 0%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
@annotation_table
object1#> variable_id ms2_files_id ms2_spectrum_id Compound.name CAS.ID HMDB.ID
#> 1 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> 2 pRPLC_603 NA NA L-Carnitine 541-15-1 HMDB00062
#> KEGG.ID Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE SS
#> 1 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 NA NA NA NA
#> 2 C00318 RPLC_406 (M+H)+ 1.86625 0.9972176 NA NA NA NA
#> Total.score Database Level
#> 1 0.9999977 MS_0.0.2 3
#> 2 0.9972176 MS_0.0.2 3
=
object2 annotate_single_peak_mass_dataset(
object = object1,
variable_index = 3,
based_on_rt = TRUE,
based_on_ms2 = FALSE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = TRUE
)#>
[33mNo MS2 data in object, so only use mz and/or RT for matching.
#>
[39m
[33mYou set rt.match.tol < 10,000, so if the compounds have RT, RTs will be used for matching
#>
[39m
|
| | 0%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
@annotation_table
object2#> variable_id ms2_files_id ms2_spectrum_id Compound.name CAS.ID HMDB.ID
#> 1 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> 2 pRPLC_603 NA NA L-Carnitine 541-15-1 HMDB00062
#> 3 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> KEGG.ID Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE SS
#> 1 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 0.746 0.9996909 NA NA
#> 2 C00318 RPLC_406 (M+H)+ 1.86625 0.9972176 2.254 0.9971815 NA NA
#> 3 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 NA NA NA NA
#> Total.score Database Level
#> 1 0.9998443 MS_0.0.2 2
#> 2 0.9971995 MS_0.0.2 2
#> 3 0.9999977 MS_0.0.2 3
=
object3 annotate_single_peak_mass_dataset(
object = object2,
variable_index = 3,
based_on_rt = TRUE,
based_on_ms2 = FALSE,
database = snyder_database_rplc0.0.3,
add_to_annotation_table = TRUE
)#>
[33mNo MS2 data in object, so only use mz and/or RT for matching.
#>
[39m
[33mYou set rt.match.tol < 10,000, so if the compounds have RT, RTs will be used for matching
#>
[39m
|
| | 0%
|
|======================================================================| 100%
#>
#>
[41mAll done.
#>
[49m
@annotation_table
object3#> variable_id ms2_files_id ms2_spectrum_id Compound.name CAS.ID HMDB.ID
#> 1 pRPLC_603 NA NA L(-)-Carnitine <NA> <NA>
#> 2 pRPLC_603 NA NA L-Carnitine 541-15-1 HMDB00062
#> KEGG.ID Lab.ID Adduct mz.error mz.match.score RT.error RT.match.score CE SS
#> 1 <NA> RPLC_54 (M+H)+ 0.05375 0.9999977 0.746 0.9996909 NA NA
#> 2 C00318 RPLC_406 (M+H)+ 1.86625 0.9972176 2.254 0.9971815 NA NA
#> Total.score Database Level
#> 1 0.9998443 MS_0.0.2 2
#> 2 0.9971995 MS_0.0.2 2
sessionInfo()
#> R version 4.1.2 (2021-11-01)
#> Platform: x86_64-apple-darwin17.0 (64-bit)
#> Running under: macOS Big Sur 10.16
#>
#> Matrix products: default
#> BLAS: /Library/Frameworks/R.framework/Versions/4.1/Resources/lib/libRblas.0.dylib
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.1/Resources/lib/libRlapack.dylib
#>
#> locale:
#> [1] en_US.UTF-8/en_US.UTF-8/en_US.UTF-8/C/en_US.UTF-8/en_US.UTF-8
#>
#> attached base packages:
#> [1] stats graphics grDevices utils datasets methods base
#>
#> other attached packages:
#> [1] metid_1.2.4 forcats_0.5.1.9000 stringr_1.4.0
#> [4] dplyr_1.0.8 purrr_0.3.4 readr_2.1.2
#> [7] tidyr_1.2.0 tibble_3.1.6 tidyverse_1.3.1
#> [10] tinytools_0.9.1 ggplot2_3.3.5 magrittr_2.0.2
#> [13] masstools_0.99.9 massdataset_0.99.25
#>
#> loaded via a namespace (and not attached):
#> [1] colorspace_2.0-2 rjson_0.2.21 ellipsis_0.3.2
#> [4] leaflet_2.1.0 rprojroot_2.0.2 circlize_0.4.14
#> [7] GlobalOptions_0.1.2 fs_1.5.2 clue_0.3-60
#> [10] rstudioapi_0.13 listenv_0.8.0 furrr_0.2.3
#> [13] mzR_2.28.0 affyio_1.64.0 lubridate_1.8.0
#> [16] fansi_1.0.2 xml2_1.3.3 codetools_0.2-18
#> [19] ncdf4_1.19 doParallel_1.0.17 cachem_1.0.6
#> [22] impute_1.68.0 knitr_1.37 jsonlite_1.7.3
#> [25] broom_0.7.12 dbplyr_2.1.1 cluster_2.1.2
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